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Geometry for CH3N3 (methyl azide) 1A' CS

1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0812 -1.5777 0.0000   -1.5710 0.1656 0.0000
N2 0.6900 -0.3182 0.0000   -0.2068 0.7311 0.0000
N3 0.0000 0.7193 0.0000   0.7106 -0.1121 0.0000
N4 -0.5123 1.7645 0.0000   1.6632 -0.7810 0.0000
H5 0.6513 -2.3771 0.0000   -2.2466 1.0137 0.0000
H6 -0.7038 -1.6582 0.8921   -1.7476 -0.4369 0.8921
H7 -0.7038 -1.6582 -0.8921   -1.7476 -0.4369 -0.8921
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4768 2.2984 3.3699 1.0843 1.0909 1.0909
N2 1.4768 1.2460 2.4049 2.0593 2.1294 2.1294
N3 2.2984 1.2460 1.1640 3.1642 2.6352 2.6352
N4 3.3699 2.4049 1.1640 4.3020 3.5423 3.5423
H5 1.0843 2.0593 3.1642 4.3020 1.7745 1.7745
H6 1.0909 2.1294 2.6352 3.5423 1.7745 1.7842
H7 1.0909 2.1294 2.6352 3.5423 1.7745 1.7842
Maximum atom distance is 4.3020Å between atoms N4 and H5.
picture of methyl azide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 114.897 N2 N3 N4 172.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.024 N2 C1 H6 111.165
N2 C1 H7 111.165 H5 C1 H6 109.337
H5 C1 H7 109.337 H6 C1 H7 109.725

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.